GENERAL INFO

Title: 000123582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 4 Br 2 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -180.379948255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1701 -1.1806 -2.0101 2.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8391 -49.0452 -45.4113 2.1686 1.3525 -2.0765

JOB |

Energies

Energy Value Units
SCF Done: -180.379942330 Eh
Zero-point correction 0.059178 Eh
Thermal correction to Energy 0.065559 Eh
Thermal correction to Enthalpy 0.066504 Eh
Thermal correction to Gibbs Free Energy 0.026354 Eh
Sum of electronic and zero-point Energies -180.320764 Eh
Sum of electronic and thermal Energies -180.314383 Eh
Sum of electronic and thermal Enthalpies -180.313439 Eh
Sum of electronic and thermal Free Energies -180.353588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1677 0.3292 1.9979 2.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8677 -53.1663 -45.4014 2.6015 -2.1132 3.5773

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